SCHEMBL6563625

SCHEMBL6563625

N=C(N)c1ccc(NCC#Cc2ccc(C(=O)c3ccccc3)cc2)cc1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PRSS1 P07477 9/20 0.43
ALDH1A1 P00352 2/20 0.43
HPGD P15428 2/20 0.43
MRGPRX1 Q96LB2 1/20 0.43
RAB9A P51151 1/20 0.43
F2 P00734 4/20 0.42
PRSS2 P07478 3/20 0.42
PRSS3 P35030 3/20 0.42
TMPRSS6 Q8IU80 3/20 0.42
ST14 Q9Y5Y6 3/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
MAPK13 O15264 1/20 0.42
MAPK12 P53778 1/20 0.42
MAPK11 Q15759 1/20 0.42
MAPK14 Q16539 1/20 0.42
LMNA P02545 1/20 0.42
F10 P00742 1/20 0.41
F12 P00748 1/20 0.41
F7 P08709 1/20 0.41
F3 P13726 1/20 0.41

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL7670899 0.90 PRSS1 (0.43) PRSS1ALDH1A1F2PRSS2PRSS3
SCHEMBL6565256 0.89 AKR1C3 (0.44) PRSS1ALDH1A1MRGPRX1F2PRSS2
SCHEMBL7674188 0.89 EGLN1 (0.44) PRSS1F2PRSS2PRSS3TMPRSS6
SCHEMBL7677130 0.88 PRSS1 (0.41) PRSS1F2PRSS2PRSS3TMPRSS6
SCHEMBL7675043 0.87 F7 (0.42) PRSS1F2PRSS2PRSS3TMPRSS6
SCHEMBL6563277 0.87 F2 (0.41) PRSS1MRGPRX1F2MAPK13MAPK12
SCHEMBL7676492 0.87 CCNA2 (0.41) PRSS1ALDH1A1MRGPRX1RAB9AF2
SCHEMBL7675063 0.87 F2 (0.48) PRSS1ALDH1A1F2PRSS2PRSS3
SCHEMBL7677481 0.86 F2 (0.47) PRSS1ALDH1A1F2PRSS2PRSS3
SCHEMBL6563946 0.85 KLK1 (0.42) PRSS1ALDH1A1HPGDMRGPRX1RAB9A

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1140802-B1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM PHARMA (DE) 2004-03-17 EP disclosed
US-6479524-B1 TO PROLONG THE THROMBIN TIME BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-11-12 US disclosed